Fixed code for fourier transform and fixed regtest

src/gridtools/FourierTransform.cpp

@@ -75,6 +75,7 @@ private:
 public:
   static void registerKeywords( Keywords& keys );
   explicit FourierTransform(const ActionOptions&ao);
+  void clearAverage();
 #ifndef __PLUMED_HAS_FFTW
   void performOperations( const bool& from_update ) {}
 #else
@@ -171,32 +172,21 @@ FourierTransform::FourierTransform(const ActionOptions&ao):
 #endif
 }
 
+void FourierTransform::clearAverage() {
+  std::vector<double> fspacing; 
+  std::vector<std::string> ft_min( ingrid->getMin() ), ft_max( ingrid->getMax() );
+  for(unsigned i=0; i<ingrid->getDimension(); ++i) {
+    Tools::convert( 0.0, ft_min[i] ); Tools::convert( 2.0*pi*ingrid->getNbin()[i]/ ingrid->getGridExtent(i), ft_max[i] ); 
+  }
+  mygrid->setBounds( ft_min, ft_max, ingrid->getNbin(), fspacing); resizeFunctions();
+  ActionWithAveraging::clearAverage();
+}
+
 #ifdef __PLUMED_HAS_FFTW
 void FourierTransform::performOperations( const bool& from_update ) {
 
   // Spacing of the real grid
   std::vector<double> g_spacing ( ingrid->getGridSpacing() );
-  // Spacing of the k-grid
-  std::vector<double> ft_spacing;
-  // Extents of the k-grid
-  std::vector<std::string> ft_min( ingrid->getMin() ), ft_max( ingrid->getMax() );
-  // Number of bins in the k-grid (equal to the number of bins in the real grid)
-  std::vector<unsigned> ft_bins ( ingrid->getNbin() );
-
-  for (unsigned i=0; i<ingrid->getDimension(); ++i) {
-    // Check PBC in current grid dimension
-    if( !ingrid->isPeriodic(i) ) ft_bins[i]++;
-    // Compute k-grid extents
-    double dmin, dmax;
-    Tools::convert(ft_min[i],dmin); Tools::convert(ft_max[i],dmax);
-    // We want to have the min of k-grid at point (0,0)
-    dmin=0.0;
-    dmax=2.0*pi*ft_bins[i]/( ingrid->getGridExtent(i) );
-    Tools::convert(dmin,ft_min[i]); Tools::convert(dmax,ft_max[i]);
-  }
-
-  // This is the actual setup of the k-grid
-  mygrid->setBounds( ft_min, ft_max, ft_bins, ft_spacing); resizeFunctions();
 
   // *** CHECK CORRECT k-GRID BOUNDARIES ***
   //log<<"Real grid boundaries: \n"
@@ -206,8 +196,6 @@ void FourierTransform::performOperations( const bool& from_update ) {
   //    <<"  min_x: "<<ft_min[0]<<"  min_y: "<<ft_min[1]<<"\n"
   //    <<"  max_x: "<<ft_max[0]<<"  max_y: "<<ft_max[1]<<"\n";
 
-
-
   // Get the size of the input data arrays (to allocate FFT data)
   std::vector<unsigned> N_input_data( ingrid->getNbin() );
   size_t fft_dimension=1; for(unsigned i=0; i<N_input_data.size(); ++i) fft_dimension*=static_cast<size_t>( N_input_data[i] );